GENERAL INFO

Title: 000136750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -466.453211532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5125 -2.5499 -1.0955 3.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1757 -72.8217 -68.5522 -8.7787 -3.3676 -1.8508

JOB |

Energies

Energy Value Units
SCF Done: -466.453141532 Eh
Zero-point correction 0.257943 Eh
Thermal correction to Energy 0.270295 Eh
Thermal correction to Enthalpy 0.271239 Eh
Thermal correction to Gibbs Free Energy 0.219586 Eh
Sum of electronic and zero-point Energies -466.195198 Eh
Sum of electronic and thermal Energies -466.182846 Eh
Sum of electronic and thermal Enthalpies -466.181902 Eh
Sum of electronic and thermal Free Energies -466.233555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4409 2.6571 0.9978 3.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0660 -73.6310 -68.3618 9.2704 3.0539 -1.7220

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